2-(4-oxopiperidin-1-yl)-5-(trifluoromethyl)benzonitrile

C13H11F3N2O — CID 22615393

IUPAC2-(4-oxopiperidin-1-yl)-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(C(F)(F)F)ccc1N1CCC(=O)CC1
InChIInChI=1S/C13H11F3N2O/c14-13(15,16)10-1-2-12(9(7-10)8-17)18-5-3-11(19)4-6-18/h1-2,7H,3-6H2
InChIKeyCIQGYCZHJVYKDC-UHFFFAOYSA-N
MW268.24 g/mol
LogP2.75
Rot. Bonds1

About 2-(4-oxopiperidin-1-yl)-5-(trifluoromethyl)benzonitrile

2-(4-oxopiperidin-1-yl)-5-(trifluoromethyl)benzonitrile (PubChem CID 22615393) has the molecular formula C13H11F3N2O and a molecular weight of 268.24 g/mol. Its IUPAC name is 2-(4-oxopiperidin-1-yl)-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-(4-oxopiperidin-1-yl)-5-(trifluoromethyl)benzonitrile
PubChem CID22615393
Molecular FormulaC13H11F3N2O
Molecular Weight268.24 g/mol
Exact Mass268.08
IUPAC Name2-(4-oxopiperidin-1-yl)-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(C(F)(F)F)ccc1N1CCC(=O)CC1
InChIInChI=1S/C13H11F3N2O/c14-13(15,16)10-1-2-12(9(7-10)8-17)18-5-3-11(19)4-6-18/h1-2,7H,3-6H2
InChIKeyCIQGYCZHJVYKDC-UHFFFAOYSA-N
XLogP2.75
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.24
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-oxopiperidin-1-yl)-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-(4-oxopiperidin-1-yl)-5-(trifluoromethyl)benzonitrile (CID 22615393) is 2-(4-oxopiperidin-1-yl)-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-(4-oxopiperidin-1-yl)-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-(4-oxopiperidin-1-yl)-5-(trifluoromethyl)benzonitrile is N#Cc1cc(C(F)(F)F)ccc1N1CCC(=O)CC1.
What is the InChIKey of 2-(4-oxopiperidin-1-yl)-5-(trifluoromethyl)benzonitrile?
The InChIKey is CIQGYCZHJVYKDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O/c14-13(15,16)10-1-2-12(9(7-10)8-17)18-5-3-11(19)4-6-18/h1-2,7H,3-6H2.
What are the key properties of 2-(4-oxopiperidin-1-yl)-5-(trifluoromethyl)benzonitrile?
2-(4-oxopiperidin-1-yl)-5-(trifluoromethyl)benzonitrile has a molecular weight of 268.24 g/mol, XLogP of 2.75, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-oxopiperidin-1-yl)-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 22615393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).